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20172026
most citedCrystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

2.9k citations · 3.8k across the 15 of their papers we have counts for

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Showing 2021Show all

2 papers · 1 filter

cond-mat.mtrl-sci2021★ 47 cited

Calibrating DFT formation enthalpy calculations by multi-fidelity machine learning

Sheng Gong, Shuo Wang, Tian Xie +3

Machine learning materials properties measured by experiments is valuable yet difficult due to the limited amount of experimental data. In this work, we use a multi-fidelity random…

cond-mat.mtrl-sci2021★ 83 cited

Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties

Tian Xie, Arthur France-Lanord, Yanming Wang +8

Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant c…